Molecule FYI-1013551

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A

Molecule Summary:

ID: FYI-1013551
Names:
InChIKey: VCHOFVSNWYPAEF-UHFFFAOYSA-N
SMILES: CC(=O)c1cccc(C(C)=O)c1

Received at FYIcenter.com on: 2025-01-07

Molecule ID: FYI-1013551 Edit

Molecule Structure InChIKey: VCHOFVSNWYPAEF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c1cccc(C(C)=O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013551
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.9311    8.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    6.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    7.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    5.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    5.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    3.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    7.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    9.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    9.5733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    1.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013551-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
   -2.5001   -1.8771   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.8771    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.0963    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0961   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.6014    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.4912    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4910   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1886    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.6303    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -0.6304   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    0.1264   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    0.1267   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6887    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    2.0732    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    2.0729   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    3.2748    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.5943   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783    0.7376    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778    0.7374   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    0.7376    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    0.7378   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -0.5938   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$

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2025-02-16, 816👍, 0💬